12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C63H41N3O2 — CID 166700637

About 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 166700637) has the molecular formula C63H41N3O2 and a molecular weight of 872.04 g/mol. Its IUPAC name is 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 166700637
• Molecular Formula: C63H41N3O2
• Molecular Weight: 872.04 g/mol
• Exact Mass: 871.32
• IUPAC Name: 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: CC1C/C=C(c2ccc3c(c2)oc2ccccc23)\N=C(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3oc4ccccc4c23)/N=C\1c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C63H41N3O2/c1-38-26-31-52(44-27-29-48-47-22-9-11-24-56(47)67-58(48)37-44)64-63(65-61(38)45-20-13-19-41(34-45)39-14-3-2-4-15-39)50-30-33-54(62-60(50)49-23-10-12-25-57(49)68-62)66-53-32-28-40-16-7-8-21-46(40)59(53)51-35-42-17-5-6-18-43(42)36-55(51)66/h2-25,27-38H,26H2,1H3/b52-31-,64-63-,65-61+
• InChIKey: PSQJDPYHJKSUPI-UQGYTSHLSA-N
• XLogP: 16.87
• TPSA: 55.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.04
LogP ≤ 5	16.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 166700637) is 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CC1C/C=C(c2ccc3c(c2)oc2ccccc23)\N=C(c2ccc(-n3c4cc5ccccc5cc4c4c5ccccc5ccc43)c3oc4ccccc4c23)/N=C\1c1cccc(-c2ccccc2)c1.

What is the InChIKey of 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is PSQJDPYHJKSUPI-UQGYTSHLSA-N. The full InChI is InChI=1S/C63H41N3O2/c1-38-26-31-52(44-27-29-48-47-22-9-11-24-56(47)67-58(48)37-44)64-63(65-61(38)45-20-13-19-41(34-45)39-14-3-2-4-15-39)50-30-33-54(62-60(50)49-23-10-12-25-57(49)68-62)66-53-32-28-40-16-7-8-21-46(40)59(53)51-35-42-17-5-6-18-43(42)36-55(51)66/h2-25,27-38H,26H2,1H3/b52-31-,64-63-,65-61+.

What are the key properties of 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 872.04 g/mol, XLogP of 16.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[1-[(7E)-8-dibenzofuran-3-yl-5-methyl-4-(3-phenylphenyl)-5,6-dihydro-1,3-diazocin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 166700637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).